5-(ethanesulfonyl)-1,3-benzoxazole-2-thiol

• ChemBase ID: 33400
• Molecular Formular: C9H9NO3S2
• Molecular Mass: 243.30266
• Monoisotopic Mass: 243.00238515
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)S)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc2c(c1)nc(o2)S
• InChI: InChI=1S/C9H9NO3S2/c1-2-15(11,12)6-3-4-8-7(5-6)10-9(14)13-8/h3-5H,2H2,1H3,(H,10,14)
• InChIKey: NGYFZFOTGFAZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethanesulfonyl)-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 5-(ethanesulfonyl)-1,3-benzoxazole-2-thiol
• Synonyms: 5-Ethanesulfonyl-benzooxazole-2-thiol; 5-(Ethylsulfonyl)-1,3-benzoxazole-2-thiol

Database IDs

• MDL Number: MFCD03983100
• PubChem SID: 160996707
• PubChem CID: 2367458

CALCULATED PROPERTIES

• Acid pKa: 6.776388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4250938
• LogD (pH = 7.4): 0.7938655
• Log P: 1.4466283
• Molar Refractivity: 58.8754 cm^3
• Polarizability: 24.743273 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.562

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%